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Merge pull request #880 from edoapra/test721
one more update from master
2 parents 9b67067 + 5523265 commit 487f8b9

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src/nwdft/lr_tddft/tddft_analysis.F

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -791,7 +791,7 @@ subroutine tddft_analysis(rtdb,geom,ao_bas_han,nroots,nbf_ao,
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enddo
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endif ! nov(i) check
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enddo
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if (pol.lt.1) then
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if (pol.gt.0) then
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jsym=ieor(isym-1,int_mb(k_irs(pol)+occ-1)-1)+1
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jsym=ieor(jsym-1,int_mb(k_irs(pol)+vir-1)-1)+1
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call sym_irrepname(geom,jsym,oname)

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